ACCESSION: MSBNK-UFZ-UF401001
RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4010
CH$NAME: Diflufenican
CH$NAME: N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H11F5N2O2
CH$EXACT_MASS: 394.0741
CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
CH$LINK: CAS
83164-33-4
CH$LINK: CHEBI
81824
CH$LINK: KEGG
C18549
CH$LINK: PUBCHEM
CID:91735
CH$LINK: INCHIKEY
WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82834
CH$LINK: COMPTOX
DTXSID4041494
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.827 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.1362
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-014i-0090000000-13fa433788f7fd17c99b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0338 C5H4N+ 1 78.0338 -0.89
95.0128 C5H3O2+ 1 95.0128 0.51
96.0444 C5H6NO+ 1 96.0444 0.3
122.0238 C6H4NO2+ 1 122.0237 1.4
140.0318 C4H5F3NO+ 1 140.0318 -0.05
145.0253 C7H4F3+ 1 145.026 -4.31
169.0525 C11H7NO+ 2 169.0522 1.39
172.037 C8H5F3N+ 1 172.0369 0.83
183.0417 C10H6F3+ 1 183.0416 0.7
185.0512 C11H6FN2+ 2 185.051 1.42
190.0465 C11H6F2N+ 1 190.0463 0.94
191.0542 C11H7F2N+ 1 191.0541 0.34
196.0364 C10H5F3N+ 1 196.0369 -2.48
197.0481 C12H7NO2+ 1 197.0471 4.77
205.0574 C11H7F2N2+ 2 205.0572 0.86
210.0527 C11H7F3N+ 2 210.0525 1
213.0465 C9H7F2N2O2+ 2 213.047 -2.22
216.0464 C12H7FNO2+ 1 216.0455 4.14
218.0414 C12H6F2NO+ 2 218.0412 1.12
219.0493 C12H7F2NO+ 2 219.049 1.17
233.0523 C12H7F2N2O+ 2 233.0521 1.02
238.0476 C12H7F3NO+ 2 238.0474 0.63
246.0363 C13H6F2NO2+ 1 246.0361 0.62
266.0425 C13H7F3NO2+ 2 266.0423 0.49
284.0532 C13H9F3NO3+ 2 284.0529 1.15
335.0635 C19H9F2N2O2+ 1 335.0627 2.46
355.0696 C19H10F3N2O2+ 1 355.0689 1.89
377.071 C19H10F5N2O+ 1 377.0708 0.56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
78.0338 4032.5 4
95.0128 1071.9 1
96.0444 5487.4 5
122.0238 5224.1 5
140.0318 2508.8 2
145.0253 2209.3 2
169.0525 15169.2 16
172.037 1758.5 1
183.0417 28066.6 29
185.0512 7017.5 7
190.0465 22538.9 23
191.0542 4658.3 4
196.0364 1428.6 1
197.0481 2321 2
205.0574 3226.4 3
210.0527 25246 26
213.0465 4778.6 5
216.0464 2053.1 2
218.0414 35166.7 37
219.0493 26439.5 28
233.0523 65853.6 69
238.0476 182447.5 193
246.0363 201233.6 213
266.0425 941678.4 999
284.0532 57232.4 60
335.0635 5776.6 6
355.0696 1937.9 2
377.071 23778.5 25
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